2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-pyrimidin-2-ylpyrrolidin-1-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]pyrimidine

C42H40Cl2N8O2 — CID 146206850

IUPAC2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-pyrimidin-2-ylpyrrolidin-1-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]pyrimidine
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CCC(c6ncccn6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCC(c2ncccn2)C1
InChIInChI=1S/C42H40Cl2N8O2/c1-53-41-29(25-51-21-15-27(23-51)39-45-17-5-18-46-39)11-13-35(49-41)33-9-3-7-31(37(33)43)32-8-4-10-34(38(32)44)36-14-12-30(42(50-36)54-2)26-52-22-16-28(24-52)40-47-19-6-20-48-40/h3-14,17-20,27-28H,15-16,21-26H2,1-2H3
InChIKeyNAZUMAWJOLZRGC-UHFFFAOYSA-N
MW759.74 g/mol
LogP8.36
Rot. Bonds11

About 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-pyrimidin-2-ylpyrrolidin-1-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]pyrimidine

2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-pyrimidin-2-ylpyrrolidin-1-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]pyrimidine (PubChem CID 146206850) has the molecular formula C42H40Cl2N8O2 and a molecular weight of 759.74 g/mol. Its IUPAC name is 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-pyrimidin-2-ylpyrrolidin-1-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]pyrimidine.

Molecular Properties

Compound Name2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-pyrimidin-2-ylpyrrolidin-1-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]pyrimidine
PubChem CID146206850
Molecular FormulaC42H40Cl2N8O2
Molecular Weight759.74 g/mol
Exact Mass758.27
IUPAC Name2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-pyrimidin-2-ylpyrrolidin-1-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]pyrimidine
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CCC(c6ncccn6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCC(c2ncccn2)C1
InChIInChI=1S/C42H40Cl2N8O2/c1-53-41-29(25-51-21-15-27(23-51)39-45-17-5-18-46-39)11-13-35(49-41)33-9-3-7-31(37(33)43)32-8-4-10-34(38(32)44)36-14-12-30(42(50-36)54-2)26-52-22-16-28(24-52)40-47-19-6-20-48-40/h3-14,17-20,27-28H,15-16,21-26H2,1-2H3
InChIKeyNAZUMAWJOLZRGC-UHFFFAOYSA-N
XLogP8.36
TPSA102.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.74
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-pyrimidin-2-ylpyrrolidin-1-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-pyrimidin-2-ylpyrrolidin-1-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]pyrimidine?
The IUPAC name of 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-pyrimidin-2-ylpyrrolidin-1-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]pyrimidine (CID 146206850) is 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-pyrimidin-2-ylpyrrolidin-1-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]pyrimidine.
What is the SMILES notation for 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-pyrimidin-2-ylpyrrolidin-1-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]pyrimidine?
The canonical SMILES for 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-pyrimidin-2-ylpyrrolidin-1-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]pyrimidine is COc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CCC(c6ncccn6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCC(c2ncccn2)C1.
What is the InChIKey of 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-pyrimidin-2-ylpyrrolidin-1-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]pyrimidine?
The InChIKey is NAZUMAWJOLZRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40Cl2N8O2/c1-53-41-29(25-51-21-15-27(23-51)39-45-17-5-18-46-39)11-13-35(49-41)33-9-3-7-31(37(33)43)32-8-4-10-34(38(32)44)36-14-12-30(42(50-36)54-2)26-52-22-16-28(24-52)40-47-19-6-20-48-40/h3-14,17-20,27-28H,15-16,21-26H2,1-2H3.
What are the key properties of 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-pyrimidin-2-ylpyrrolidin-1-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]pyrimidine?
2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-pyrimidin-2-ylpyrrolidin-1-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]pyrimidine has a molecular weight of 759.74 g/mol, XLogP of 8.36, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-pyrimidin-2-ylpyrrolidin-1-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]pyrimidine is sourced from PubChem (CID 146206850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).